Pore size tuning of poly(styrene-co-vinylbenzyl chloride-co-divinylbenzene) hypercrosslinked polymers: Insights from molecular simulations

In this study, we present an atomistic simulation study of several structure-property relationships of hypercrosslinked polymers (HCPs) synthesized using styrene (STR), vinylbenzyl chloride (VBC), and divinylbenzene (DVB). Molecular simulation samples were prepared using a virtual polymerization alg...

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Bibliographic Details
Published in:Polymer (Guilford) 2016-09, Vol.99, p.173-184
Main Authors: Kupgan, Grit, Liyana-Arachchi, Thilanga P., Colina, Coray M.
Format: Article
Language:English
Subjects:
Atomistic simulation
Carbon dioxide
Chlorides
Close packed lattices
Computer simulation
Hexagonal cells
Hypercrosslinked polymer
Microporous materials
Polymerization
Porosity
Surface area
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Summary:In this study, we present an atomistic simulation study of several structure-property relationships of hypercrosslinked polymers (HCPs) synthesized using styrene (STR), vinylbenzyl chloride (VBC), and divinylbenzene (DVB). Molecular simulation samples were prepared using a virtual polymerization algorithm, Polymatic, with DVB contents ranging from 0 to 50 mol%. The HCP polymerization algorithm and the models were validated by comparison with experimental data: BET surface area, pore volume, H2 and CO2 loading in 2% DVB samples. Furthermore, the simulated trends in BET surface area and pore volume were in good agreement with the experimental data; both surface areas and pore volumes increased with increased VBC-DVB crosslinking. The same virtual polymerization approach was utilized to study the effect of DVB on the structure and thermodynamic properties of HCPs. Our results demonstrate that DVB mol% significantly altered the structural and gas (H2 and CO2) adsorption properties of the sample. Finally, though our data demonstrated that structural properties can be tuned at the atomistic level by varying the DVB mol%, they did not exhibit a significant improvement in the performance of H2/CO2 gas separation applications. [Display omitted] •Atomistic simulations can accurately predict and describe several properties of HCPs.•The tunability of HCPs using DVB can be achieved.•Tuning pore size distribution is not sufficient to improve H2/CO2 separation.
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2016.07.002